mpqc::lcao::pbc::DfJCadfKzRHF< Tile, Policy > Class Template Reference

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::pbc::DfJCadfKzRHF< Tile, Policy >

DfJCadfKzRHF uses DF-J for coulomb and CADF-K for exchange.

Public Types
using	factory_type = typename pbc::SD::Impl< Tile, Policy >::factory_type

Public Member Functions
	DfJCadfKzRHF (const KeyVal &kv)
	KeyVal constructor for DfJCadfKzRHF. More...
	~DfJCadfKzRHF ()

Member Typedef Documentation

factory_type

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::DfJCadfKzRHF< Tile, Policy >::factory_type = typename pbc::SD::Impl<Tile, Policy>::factory_type

Constructor & Destructor Documentation

DfJCadfKzRHF()

template<typename Tile , typename Policy >

mpqc::lcao::pbc::DfJCadfKzRHF< Tile, Policy >::DfJCadfKzRHF

(

const KeyVal &

kv

)

KeyVal constructor for DfJCadfKzRHF.

Parameters

kv	The KeyVal object takes same keywords in zRHF, and the following keywords: Keyword Type Default Description force_shape_threshold real 0.0 This gives the threshold used to construct the shape of F(Υ, μ, ν) using the shape of Q(Y, ρ, ν). See periodic_cadf_k_builder.h for more details.

example input:

"wfn": {
  "type": "DFJ-CADFK-zRHF",
  "atoms": "$:h2o",
  "wfn_world": "$:wfn_world",
  "max_iter": 100,
  "soad_guess": true,
  "print_detail": true,
  "max_condition_num": 1e8,
  "print_max_item": 100,
  "force_shape_threshold": 1e-10
}

DfJCadfKzRHF member functions

~DfJCadfKzRHF()

template<typename Tile , typename Policy >

mpqc::lcao::pbc::DfJCadfKzRHF< Tile, Policy >::~DfJCadfKzRHF ( )

inline

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The documentation for this class was generated from the following files:

• mpqc/chemistry/qc/lcao/scf/fwd.h
• mpqc/chemistry/qc/lcao/scf/pbc/rhf.h
• mpqc/chemistry/qc/lcao/scf/pbc/rhf.ipp